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Resemblance analysis of molecular systems on the grounds of DFT‐evaluated parameters. Platinum complexes and their anticancer activity
Author(s) -
Schulz L.,
Chojnacki H.
Publication year - 1996
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/(sici)1097-461x(1996)60:7<1385::aid-qua20>3.0.co;2-2
Subject(s) - platinum , multipole expansion , computational chemistry , chemistry , density functional theory , molecular dynamics , selection (genetic algorithm) , organic chemistry , computer science , physics , quantum mechanics , artificial intelligence , catalysis
The molecular properties characterizing diammine platinum complexes have by way of example been analyzed and selected because of their role in anticancer activity. The research was done with the use of the nonstandard quantitative method to compare molecular properties resulting from density functional theory (DFT). Among different molecular parameters considered, the multipole moment components were found mainly to have clear correspondence to the trans (anticancer neutral) and cis classes of platinum complexes. The results led to the selection and conjecture of the specific significance of some molecular characteristics contrasted with other assemblies of parameters. © 1996 John Wiley & Sons, Inc.